课题组长（PI），助理教授，研究员
所在学院 免疫化学研究所
生命科学与技术学院
研究方向 药物设计；计算生物学；理论生物物理
联系方式 baifang@@shanghaitech.edu.cn
教育经历
2009年毕业于大连理工大学，获化学工程与工艺与英语双学士学位;
2014年毕业于大连理工大学（上海药物所联合培养），获生物医学工程博士学位
工作经历
2014.8-2019.5 美国莱斯大学，博士后;
2019.5-2019.9 美国德克萨斯大学休斯顿健康科学中心，研究助理教授；
2019.10-至今上海科技大学，任助理教授、研究员、课题组长
项目及奖项
课题组以发展药物设计新方法为主，并致力于新药设计与药物作用靶标发现及机制研究等应用课题，发展了多种药物设计和计算生物学新方法，为药物靶标发现、先导化合物发现和优化等研究开发了多个计算方法与软件；同时，在药物设计、药物作用机制、药物靶标发现等研究中，与中国、美国和以色列的多个团队开展合作，取得了一系列研究成果，先后在Science、PNAS、Chem. Sci.、Nucleic Acids Resi.等期刊上发表论文25篇；同时，担任数十个国际著名期刊编委或审稿人。
基于分子片段的蛋白质-蛋白质作用调控剂的设计方法，上海市科委，项目负责人
抗新型冠状病毒肺炎应急药物的研发，上海市科委，课题负责人
上海市青年科技启明星（2020年）
主要研究内容
1. 计算机辅助药物设计方法及高性能算法的开发。结合人工智能算法与传统的计算机辅助药物设计理论，发展诸如基于片段的药物分子设计方法、PROTACs设计方法、大尺度的蛋白质构象采样方法等。
2. 抗癌药物的发现与设计。利用课题组自有的计算方法与第三方计算方法，特别靶向肿瘤转移与免疫逃逸开展药物设计与优化研究。
代表性论文
1. Li, Fenglei*; Hu, Qiaoyu; Zhang, Xianglei; Sun, Renhong; Liu, Zhuanghua; Wu, Sanan; Tian, Siyuan; Ma, Xinyue; Dai, Zhizhuo; Yang, Xiaobao#; Gao, Shenghua#; Bai, Fang#.DeepPROTACs is a deep learning-based targeted degradation predictor for PROTACs.NATURE COMMUNICATIONS. 21 Nov 2022. 13(1).
2. Wang, Qian#*; Wang, Lin; Zhang, Yumin; Zhang, XiangLei; Zhang, Leike; Shang, Weijuan#; Bai, Fang#.Probing the Allosteric Inhibition Mechanism of a Spike Protein Using Molecular Dynamics Simulations and Active Compound Identifications.JOURNAL OF MEDICINAL CHEMISTRY. 24 Feb 2022. 65(4).
3. Karmi, Ola*; Marjault, Henri-Baptiste; Bai, Fang; Roy, Susmita; Sohn, Yang-Sung; Yahana, Merav Darash; Morcos, Faruck; Ioannidis, Konstantinos; Nahmias, Yaakov; Jennings, Patricia A.; Mittler, Ron; Onuchic, Jose N.#; Nechushtai, Rachel#.A VDAC1-mediated NEET protein chain transfers [2Fe-2S] clusters between the mitochondria and the cytosol and impacts mitochondrial dynamics.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 15 Feb 2022. 119(7).
4. Bai, Fang*; Liu, Kangdong*; Li, Huiliang*; Wang, Jiawei; Zhu, Junsheng; Hao, Pei; Zhu, Lili; Zhang, Shoude; Shan, Lei; Ma, Weiya; Bode, Ann M.; Zhang, Weidong#; Li, Honglin#; Dong, Zigang#.Veratramine modulates AP-1-dependent gene transcription by directly binding to programmable DNA.NUCLEIC ACIDS RESEARCH. 2018. 46(2):546-557.
5. Iosub-Amir, Anat*; Bai, Fang*; Sohn, Yang-Sung; Song, Luhua; Tamir, Sagi; Marjault, Henri-Baptiste; Mayer, Guy; Karmi, Ola; Jennings, Patricia A.; Mittler, Ron; Onuchic, Jose N.#; Friedler, Assaf#; Nechushtai, Rachel#.The anti-apoptotic proteins NAF-1 and iASPP interact to drive apoptosis in cancer cells.CHEMICAL SCIENCE. 2019. 10(3):665-673.
6. Bai, Fang*; Pi, Xiaoping*; Li, Ping; Zhou, Pingzheng; Yang, Huaiyu; Wang, Xicheng; Li, Min; Gao, Zhaobing#; Jiang, Hualiang#.A Statistical Thermodynamic Model for Ligands Interacting With Ion Channels: Theoretical Model and Experimental Validation of the KCNQ2 Channel.FRONTIERS IN PHARMACOLOGY. 2018. 9.
7. Bai, Fang*; Morcos, Faruck; Cheng, Ryan R.; Jiang, Hualiang#; Onuchic, Jose N.#.Elucidating the druggable interface of protein-protein interactions using fragment docking and coevolutionary analysis.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(50):8051-8058.
8. Bai, Fang*; Morcos, Faruck*; Sohn, Yang-Sung; Darash-Yahana, Merav; Rezende, Celso O.; Lipper, Colin H.; Paddock, Mark L.; Song, Luhua; Luo, Yuting; Holt, Sarah H.; Tamir, Sagi; Theodorakis, Emmanuel A.; Jennings, Patricia A.#; Onuchic, Jose N.#; Mittler, Ron#; Nechushtai, Rachel#.The Fe-S cluster-containing NEET proteins mitoNEET and NAF-1 as chemotherapeutic targets in breast cancer.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2015. 112(12):3698-3703.
9. Bai, Fang*; Liao, Sha*; Gu, Junfeng; Jiang, Hualiang; Wang, Xicheng; Li, Honglin#.An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy.JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2015. 55(4):833-847.
10. Bai, Fang*; Xu, Yechun; Chen, Jing; Liu, Qiufeng; Gu, Junfeng; Wang, Xicheng; Ma, Jianpeng; Li, Honglin#; Onuchic, Jose N.#; Jiang, Hualiang#.Free energy landscape for the binding process of Huperzine A to acetylcholinesterase.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2013. 110(11):4273-4278.
11. Jin, Zhenming*; Du, Xiaoyu*; Xu, Yechun*; Deng, Yongqiang*; Liu, Meiqin*; Zhao, Yao; Zhang, Bing; Li, Xiaofeng; Zhang, Leike; Peng, Chao; Duan, Yinkai; Yu, Jing; Wang, Lin; Yang, Kailin; Liu, Fengjiang; Jiang, Rendi; Yang, Xinglou; You, Tian; Liu, Xiaoce; Yang, Xiuna; Bai, Fang; Liu, Hong; Liu, Xiang; Guddat, Luke W.; Xu, Wenqing; Xiao, Gengfu; Qin, Chengfeng; Shi, Zhengli; Jiang, Hualiang#; Rao, Zihe#; Yang, Haitao#.Structure of M-pro from SARS-CoV-2 and discovery of its inhibitors.NATURE. 09 Apr 2020. 582(7811):289–293.
12. Lipper, Colin H.*; Stofleth, Jason T.*; Bai, Fang; Sohn, Yang-Sung; Roy, Susmita; Mittler, Ron; Nechushtai, Rachel; Onuchic, Jose N.#; Jennings, Patricia A.#.Redox-dependent gating of VDAC by mitoNEET.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2019. 116(40):19924-19929.
13. Dai, Wenhao*; Zhang, Bing*; Jiang, Xia-Ming*; Su, Haixia*; Li, Jian; Zhao, Yao; Xie, Xiong; Jin, Zhenming; Peng, Jingjing; Liu, Fengjiang; Li, Chunpu; Li, You; Bai, Fang; Wang, Haofeng; Cheng, Xi; Cen, Xiaobo; Hu, Shulei; Yang, Xiuna; Wang, Jiang; Liu, Xiang; Xiao, Gengfu; Jiang, Hualiang; Rao, Zihe; Zhang, Lei-Ke#; Xu, Yechun#; Yang, Haitao#; Liu, Hong#.Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.SCIENCE. 19 Jun 2020. 368(6497):1331-1335.
14. Wang, Haofeng*; Xiao, Yunjie; Chen, Xia; Zhang, Mengwen; Sun, Guangxin; Wang, Feng; Wang, Lin; Zhang, Hanxiao; Zhang, Xiaoyu; Yang, Xin; Li, Wenling; Wei, Yi; Yao, Deqiang; Zhang, Bing; Li, Jun; Cui, Wen; Wang, Fenghua; Chen, Cheng; Shen, Wei; Su, Dan; Bai, Fang; Huang, Jinhai; Ye, Sheng; Zhang, Lei; Ji, Xiaoyun; Wang, Wei; Wang, Zefang; Hochstrasser, Mark; Yang, Haitao.Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.NATURE COMMUNICATIONS. 25 Mar 2022. 13(1):1608.
15. Zhou, Zhongneng*; Chen, Zijing; Kang, Xiu-Wen; Zhou, Yalin; Wang, Bingyao; Tang, Siwei; Zou, Shuhua; Zhang, Yifei; Hu, Qiaoyu; Bai, Fang; Ding, Bei#; Zhong, Dongping#.The nature of proton-coupled electron transfer in a blue light using flavin domain.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 28 Jun 2022. 119(26).
16. Bai, Fang#*; Jiang, Hualiang.Computationally Elucidating the Binding Kinetics for Different AChE Inhibitors to Access the Rationale for Improving the Drug Efficacy.JOURNAL OF PHYSICAL CHEMISTRY B. Sep 2022.
17. Yim, Kendrick H.*; Prince, Thomas L.; Qu, Shiwei; Bai, Fang; Jennings, Patricia A.; Onuchic, Jose N.; Theodorakis, Emmanuel A.*; Neckers, Leonard#*.Gambogic acid identifies an isoform-specific druggable pocket in the middle domain of Hsp90 beta.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(33):4801-4809.
18. Darash-Yahana, Merav*; Pozniak, Yair*; Lu, Mingyang*; Sohn, Yang-Sung; Karmi, Ola; Tamir, Sagi; Bai, Fang; Song, Luhua; Jennings, Patricia A.; Pikarsky, Eli; Geiger, Tamar; Onuchic, Jose N.#; Mittler, Ron#; Nechushtai, Rachel#.Breast cancer tumorigenicity is dependent on high expression levels of NAF-1 and the lability of its Fe-S clusters.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(39):10890-10895.
19. Wang, Chong*; Jiang, Yi; Ma, Jinming; Wu, Huixian; Wacker, Daniel; Katritch, Vsevolod; Han, Gye Won; Liu, Wei; Huang, Xi-Ping; Vardy, Eyal; McCorvy, John D.; Gao, Xiang; Zhou, X. Edward; Melcher, Karsten; Zhang, Chenghai; Bai, Fang; Yang, Huaiyu; Yang, Linlin; Jiang, Hualiang; Roth, Bryan L.; Cherezov, Vadim; Stevens, Raymond C.#; Xu, H. Eric#.Structural Basis for Molecular Recognition at Serotonin Receptors.SCIENCE. 2013. 340(6132):610-614.
